1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 689867
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(CC1)c1ncccn1)CC(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-25-17(14-16(22-25)13-15(2)3)18(26)23-9-6-10-24(12-11-23)19-20-7-5-8-21-19/h5,7-8,14-15H,4,6,9-13H2,1-3H3
• InChIKey: ADZGINLKSZSMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0906143
• LogD (pH = 7.4): 2.0928478
• Log P: 2.0928764
• 摩尔折射率: 114.8516 cm^3
• 极化性: 38.299263 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5